REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2f3t_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 Q N 1.328 121.119 119.800 -0.015 0.000 2.295 3 Q HA 0.521 4.848 4.340 -0.021 0.000 0.259 3 Q C 0.203 176.189 176.000 -0.023 0.000 0.976 3 Q CA 0.918 56.706 55.803 -0.025 0.000 0.923 3 Q CB 0.929 29.634 28.738 -0.054 0.000 1.185 3 Q HN 0.897 nan 8.270 nan 0.000 0.410 4 G N 2.093 110.887 108.800 -0.009 0.000 2.502 4 G HA2 0.467 4.414 3.960 -0.021 0.000 0.305 4 G HA3 0.467 4.414 3.960 -0.021 0.000 0.305 4 G C -0.653 174.222 174.900 -0.042 0.000 1.190 4 G CA -0.471 44.630 45.100 0.001 0.000 0.933 4 G HN 0.576 nan 8.290 nan 0.000 0.503 5 T N -0.030 114.491 114.554 -0.056 0.000 2.907 5 T HA 0.402 4.739 4.350 -0.021 0.000 0.284 5 T C -0.548 173.977 174.700 -0.290 0.000 1.004 5 T CA -0.147 61.822 62.100 -0.218 0.000 1.063 5 T CB 1.481 70.139 68.868 -0.350 0.000 0.992 5 T HN 0.321 nan 8.240 nan 0.000 0.483 6 L N 3.562 124.559 121.223 -0.377 0.000 2.287 6 L HA 0.490 4.817 4.340 -0.021 0.000 0.287 6 L C -1.660 174.912 176.870 -0.497 0.000 1.022 6 L CA -0.605 54.059 54.840 -0.295 0.000 0.814 6 L CB 0.300 42.278 42.059 -0.135 0.000 1.217 6 L HN 0.580 nan 8.230 nan 0.000 0.420 7 Y N 5.770 125.881 120.300 -0.316 0.000 2.342 7 Y HA 0.488 5.026 4.550 -0.021 0.000 0.338 7 Y C 0.066 175.840 175.900 -0.210 0.000 0.965 7 Y CA -0.479 57.394 58.100 -0.380 0.000 1.159 7 Y CB 1.117 39.021 38.460 -0.927 0.000 1.157 7 Y HN 0.418 nan 8.280 nan 0.000 0.486 8 I N 5.015 125.630 120.570 0.075 0.000 2.312 8 I HA 0.272 4.429 4.170 -0.021 0.000 0.291 8 I C -0.753 175.511 176.117 0.245 0.000 1.031 8 I CA -0.635 60.751 61.300 0.143 0.000 1.293 8 I CB 0.560 38.645 38.000 0.142 0.000 1.403 8 I HN 0.253 nan 8.210 nan 0.000 0.484 9 V N 5.595 125.631 119.914 0.204 0.000 2.417 9 V HA 0.482 4.589 4.120 -0.021 0.000 0.291 9 V C -0.052 176.107 176.094 0.109 0.000 1.024 9 V CA -0.292 62.111 62.300 0.173 0.000 0.861 9 V CB 1.549 33.467 31.823 0.159 0.000 0.985 9 V HN 0.770 nan 8.190 nan 0.000 0.436 10 S N 2.630 118.321 115.700 -0.014 0.000 2.569 10 S HA 0.981 5.438 4.470 -0.021 0.000 0.280 10 S C -0.446 173.745 174.600 -0.682 0.000 1.111 10 S CA -0.450 57.666 58.200 -0.140 0.000 0.887 10 S CB 2.169 65.467 63.200 0.162 0.000 1.095 10 S HN 1.318 nan 8.310 nan 0.000 0.476 11 A N 2.308 124.804 122.820 -0.538 0.000 2.590 11 A HA 0.773 5.080 4.320 -0.021 0.000 0.296 11 A C -3.294 174.145 177.584 -0.242 0.000 1.050 11 A CA -1.255 50.355 52.037 -0.711 0.000 0.697 11 A CB 0.763 19.461 19.000 -0.504 0.000 1.277 11 A HN 0.513 nan 8.150 nan 0.000 0.411 12 P HA 0.217 nan 4.420 nan 0.000 0.275 12 P C 0.250 177.543 177.300 -0.011 0.000 1.228 12 P CA 0.159 63.272 63.100 0.022 0.000 0.786 12 P CB 1.157 32.901 31.700 0.074 0.000 0.927 13 S N 1.272 116.982 115.700 0.016 0.000 2.544 13 S HA 0.312 4.769 4.470 -0.021 0.000 0.290 13 S C 1.238 175.840 174.600 0.004 0.000 1.276 13 S CA 1.186 59.391 58.200 0.008 0.000 1.075 13 S CB -1.435 61.778 63.200 0.021 0.000 0.849 13 S HN 0.910 nan 8.310 nan 0.000 0.494 14 G N 2.690 111.488 108.800 -0.003 0.000 2.151 14 G HA2 0.038 3.985 3.960 -0.021 0.000 0.156 14 G HA3 0.038 3.985 3.960 -0.021 0.000 0.156 14 G C 0.287 175.184 174.900 -0.004 0.000 1.017 14 G CA -0.059 45.041 45.100 0.000 0.000 0.686 14 G HN 1.348 nan 8.290 nan 0.000 0.503 15 A N -1.125 121.685 122.820 -0.017 0.000 2.340 15 A HA 0.710 5.017 4.320 -0.021 0.000 0.213 15 A C 2.211 179.795 177.584 -0.000 0.000 1.299 15 A CA 1.767 53.790 52.037 -0.024 0.000 0.994 15 A CB 0.191 19.144 19.000 -0.077 0.000 1.132 15 A HN 2.300 nan 8.150 nan 0.000 0.519 16 G N 0.526 109.334 108.800 0.013 0.000 2.179 16 G HA2 -0.304 3.643 3.960 -0.021 0.000 0.220 16 G HA3 -0.304 3.643 3.960 -0.021 0.000 0.220 16 G C 1.044 175.962 174.900 0.030 0.000 0.990 16 G CA 1.064 46.203 45.100 0.067 0.000 0.646 16 G HN 0.599 nan 8.290 nan 0.000 0.517 17 K N 1.031 121.411 120.400 -0.033 0.000 2.117 17 K HA -0.269 4.039 4.320 -0.021 0.000 0.215 17 K C 2.505 179.093 176.600 -0.020 0.000 1.053 17 K CA 2.650 58.905 56.287 -0.053 0.000 0.935 17 K CB -0.444 32.003 32.500 -0.087 0.000 0.719 17 K HN 0.475 nan 8.250 nan 0.000 0.460 18 S N 0.534 116.229 115.700 -0.007 0.000 2.363 18 S HA -0.151 4.307 4.470 -0.021 0.000 0.218 18 S C 2.080 176.687 174.600 0.010 0.000 1.035 18 S CA 1.732 59.929 58.200 -0.005 0.000 1.043 18 S CB -0.556 62.642 63.200 -0.003 0.000 0.986 18 S HN 0.433 nan 8.310 nan 0.000 0.423 19 S N 2.301 118.034 115.700 0.055 0.000 2.365 19 S HA -0.089 4.368 4.470 -0.021 0.000 0.225 19 S C 1.899 176.610 174.600 0.186 0.000 1.039 19 S CA 1.254 59.524 58.200 0.118 0.000 1.033 19 S CB -0.754 62.543 63.200 0.162 0.000 0.887 19 S HN 0.300 nan 8.310 nan 0.000 0.447 20 L N 0.988 122.297 121.223 0.144 0.000 2.012 20 L HA -0.142 4.185 4.340 -0.021 0.000 0.210 20 L C 2.333 179.136 176.870 -0.112 0.000 1.073 20 L CA 1.357 56.167 54.840 -0.049 0.000 0.748 20 L CB -0.639 41.326 42.059 -0.157 0.000 0.891 20 L HN 0.311 nan 8.230 nan 0.000 0.431 21 I N -1.007 119.498 120.570 -0.108 0.000 2.286 21 I HA -0.270 3.887 4.170 -0.021 0.000 0.248 21 I C 2.738 178.736 176.117 -0.199 0.000 1.115 21 I CA 0.931 62.110 61.300 -0.201 0.000 1.392 21 I CB -0.388 37.538 38.000 -0.123 0.000 1.065 21 I HN 0.397 nan 8.210 nan 0.000 0.418 22 Q N 0.913 120.650 119.800 -0.106 0.000 2.002 22 Q HA -0.215 4.112 4.340 -0.021 0.000 0.204 22 Q C 2.533 178.480 176.000 -0.089 0.000 0.988 22 Q CA 2.079 57.826 55.803 -0.093 0.000 0.843 22 Q CB -0.596 28.114 28.738 -0.046 0.000 0.908 22 Q HN 0.558 nan 8.270 nan 0.000 0.420 23 A N 1.025 123.831 122.820 -0.023 0.000 1.948 23 A HA -0.203 4.104 4.320 -0.021 0.000 0.220 23 A C 2.181 179.707 177.584 -0.097 0.000 1.177 23 A CA 1.596 53.631 52.037 -0.003 0.000 0.636 23 A CB -0.763 18.320 19.000 0.138 0.000 0.815 23 A HN 0.343 nan 8.150 nan 0.000 0.449 24 L N -0.459 120.656 121.223 -0.180 0.000 2.046 24 L HA -0.096 4.232 4.340 -0.021 0.000 0.208 24 L C 2.231 178.948 176.870 -0.255 0.000 1.077 24 L CA 1.700 56.382 54.840 -0.263 0.000 0.747 24 L CB -0.292 41.508 42.059 -0.432 0.000 0.896 24 L HN 0.401 nan 8.230 nan 0.000 0.432 25 L N -0.780 120.290 121.223 -0.256 0.000 2.275 25 L HA -0.162 4.165 4.340 -0.021 0.000 0.215 25 L C 2.329 179.108 176.870 -0.151 0.000 1.119 25 L CA 0.922 55.633 54.840 -0.215 0.000 0.790 25 L CB -0.489 41.447 42.059 -0.204 0.000 0.919 25 L HN 0.263 nan 8.230 nan 0.000 0.443 26 K N -0.426 119.901 120.400 -0.122 0.000 2.439 26 K HA -0.068 4.239 4.320 -0.021 0.000 0.197 26 K C 1.378 177.927 176.600 -0.085 0.000 1.041 26 K CA 1.448 57.682 56.287 -0.088 0.000 0.970 26 K CB -0.023 32.440 32.500 -0.063 0.000 0.773 26 K HN 0.367 nan 8.250 nan 0.000 0.479 27 T N -2.548 111.945 114.554 -0.103 0.000 3.228 27 T HA 0.195 4.533 4.350 -0.021 0.000 0.278 27 T C -0.177 174.453 174.700 -0.116 0.000 1.014 27 T CA -0.571 61.473 62.100 -0.093 0.000 0.904 27 T CB 0.346 69.164 68.868 -0.083 0.000 1.110 27 T HN -0.170 nan 8.240 nan 0.000 0.541 28 Q N 2.677 122.391 119.800 -0.142 0.000 2.304 28 Q HA 0.507 4.834 4.340 -0.021 0.000 0.270 28 Q C -2.843 173.026 176.000 -0.219 0.000 1.035 28 Q CA -1.940 53.757 55.803 -0.177 0.000 0.781 28 Q CB 2.634 31.262 28.738 -0.184 0.000 1.261 28 Q HN 0.161 nan 8.270 nan 0.000 0.444 29 P HA 0.047 nan 4.420 nan 0.000 0.272 29 P C 0.271 177.300 177.300 -0.451 0.000 1.223 29 P CA -0.111 62.712 63.100 -0.463 0.000 0.784 29 P CB 0.990 32.154 31.700 -0.893 0.000 0.923 30 L N 1.211 122.280 121.223 -0.256 0.000 2.353 30 L HA -0.186 4.141 4.340 -0.021 0.000 0.220 30 L C 2.098 178.936 176.870 -0.053 0.000 1.133 30 L CA 1.467 56.242 54.840 -0.107 0.000 0.798 30 L CB -0.912 41.146 42.059 -0.002 0.000 0.922 30 L HN 0.514 nan 8.230 nan 0.000 0.445 31 Y N -3.409 116.898 120.300 0.011 0.000 2.490 31 Y HA 0.149 4.686 4.550 -0.022 0.000 0.281 31 Y C 1.406 177.318 175.900 0.021 0.000 1.174 31 Y CA -0.266 57.843 58.100 0.016 0.000 1.295 31 Y CB -0.454 38.011 38.460 0.010 0.000 1.062 31 Y HN 0.024 nan 8.280 nan 0.000 0.522 32 D N 0.071 120.348 120.400 -0.206 0.000 2.943 32 D HA 0.151 4.779 4.640 -0.021 0.000 0.282 32 D C 0.015 176.303 176.300 -0.020 0.000 1.148 32 D CA 1.258 55.198 54.000 -0.100 0.000 1.006 32 D CB 0.201 40.869 40.800 -0.220 0.000 1.168 32 D HN 0.149 nan 8.370 nan 0.000 0.450 33 T N 0.365 114.882 114.554 -0.062 0.000 2.893 33 T HA 0.658 4.996 4.350 -0.021 0.000 0.293 33 T C -0.838 173.856 174.700 -0.011 0.000 1.027 33 T CA -0.713 61.398 62.100 0.017 0.000 0.988 33 T CB 2.711 71.567 68.868 -0.021 0.000 1.043 33 T HN -0.167 nan 8.240 nan 0.000 0.461 34 Q N 0.816 120.657 119.800 0.069 0.000 2.340 34 Q HA 0.619 4.946 4.340 -0.021 0.000 0.276 34 Q C -1.294 174.757 176.000 0.085 0.000 1.048 34 Q CA -0.807 55.015 55.803 0.031 0.000 0.832 34 Q CB 3.282 32.039 28.738 0.032 0.000 1.373 34 Q HN 0.491 nan 8.270 nan 0.000 0.409 35 V N 1.222 121.138 119.914 0.003 0.000 2.785 35 V HA 0.329 4.437 4.120 -0.021 0.000 0.300 35 V C -0.103 175.986 176.094 -0.009 0.000 1.062 35 V CA 0.166 62.478 62.300 0.021 0.000 1.029 35 V CB 1.858 33.636 31.823 -0.075 0.000 1.024 35 V HN 0.835 nan 8.190 nan 0.000 0.477 36 S N 3.767 119.474 115.700 0.013 0.000 2.580 36 S HA 0.477 4.934 4.470 -0.021 0.000 0.274 36 S C -0.621 173.900 174.600 -0.132 0.000 1.329 36 S CA -0.536 57.649 58.200 -0.025 0.000 1.036 36 S CB 0.984 64.199 63.200 0.025 0.000 0.919 36 S HN 0.640 nan 8.310 nan 0.000 0.515 37 V N 4.305 124.090 119.914 -0.214 0.000 2.417 37 V HA 0.420 4.527 4.120 -0.021 0.000 0.291 37 V C 0.137 176.035 176.094 -0.327 0.000 1.024 37 V CA -0.685 61.362 62.300 -0.423 0.000 0.861 37 V CB 1.503 32.854 31.823 -0.786 0.000 0.985 37 V HN 0.915 nan 8.190 nan 0.000 0.436 38 S N 3.164 118.732 115.700 -0.220 0.000 2.646 38 S HA 0.482 4.939 4.470 -0.021 0.000 0.276 38 S C -0.352 174.318 174.600 0.116 0.000 1.222 38 S CA -0.584 57.653 58.200 0.061 0.000 1.014 38 S CB 0.555 63.900 63.200 0.243 0.000 0.991 38 S HN 0.702 nan 8.310 nan 0.000 0.533 39 H N 1.143 120.417 119.070 0.339 0.000 2.517 39 H HA 0.473 5.018 4.556 -0.019 0.000 0.317 39 H C 0.056 175.596 175.328 0.353 0.000 1.080 39 H CA 0.175 56.453 56.048 0.382 0.000 1.301 39 H CB 1.524 31.548 29.762 0.437 0.000 1.425 39 H HN 0.460 nan 8.280 nan 0.000 0.471 40 T N 0.675 115.383 114.554 0.256 0.000 2.896 40 T HA 0.192 4.529 4.350 -0.021 0.000 0.297 40 T C 1.028 175.749 174.700 0.035 0.000 1.108 40 T CA -0.359 61.668 62.100 -0.122 0.000 1.004 40 T CB 1.193 69.635 68.868 -0.710 0.000 1.159 40 T HN 0.699 nan 8.240 nan 0.000 0.499 41 T N -0.113 114.354 114.554 -0.145 0.000 3.022 41 T HA 0.220 4.557 4.350 -0.021 0.000 0.250 41 T C 0.831 175.549 174.700 0.029 0.000 1.060 41 T CA -0.340 61.774 62.100 0.023 0.000 1.013 41 T CB -0.151 68.723 68.868 0.009 0.000 0.982 41 T HN 0.737 nan 8.240 nan 0.000 0.508 42 R N 1.393 121.851 120.500 -0.070 0.000 2.641 42 R HA 0.302 4.629 4.340 -0.021 0.000 0.269 42 R C -0.443 175.886 176.300 0.049 0.000 1.074 42 R CA -0.705 55.388 56.100 -0.011 0.000 1.133 42 R CB 0.278 30.558 30.300 -0.033 0.000 1.029 42 R HN 0.032 nan 8.270 nan 0.000 0.488 43 Q N 2.656 122.453 119.800 -0.005 0.000 2.311 43 Q HA 0.142 4.469 4.340 -0.021 0.000 0.272 43 Q C -1.912 173.987 176.000 -0.168 0.000 1.012 43 Q CA -1.587 54.165 55.803 -0.084 0.000 0.891 43 Q CB 0.621 29.317 28.738 -0.070 0.000 1.201 43 Q HN 0.562 nan 8.270 nan 0.000 0.391 44 P HA 0.111 nan 4.420 nan 0.000 0.271 44 P C -0.366 176.792 177.300 -0.237 0.000 1.216 44 P CA 0.018 62.758 63.100 -0.599 0.000 0.776 44 P CB 0.924 31.852 31.700 -1.286 0.000 0.881 45 R N 2.904 123.348 120.500 -0.093 0.000 2.580 45 R HA 0.393 4.720 4.340 -0.021 0.000 0.267 45 R C -1.978 174.281 176.300 -0.068 0.000 1.125 45 R CA -1.721 54.350 56.100 -0.047 0.000 1.188 45 R CB -0.920 29.391 30.300 0.019 0.000 1.155 45 R HN 0.364 nan 8.270 nan 0.000 0.586 46 P HA 0.024 nan 4.420 nan 0.000 0.267 46 P C 0.341 177.618 177.300 -0.039 0.000 1.209 46 P CA 0.957 64.033 63.100 -0.041 0.000 0.763 46 P CB 0.713 32.399 31.700 -0.023 0.000 0.816 47 G N 2.114 110.886 108.800 -0.048 0.000 2.284 47 G HA2 -0.210 3.738 3.960 -0.021 0.000 0.230 47 G HA3 -0.210 3.738 3.960 -0.021 0.000 0.230 47 G C 0.270 175.094 174.900 -0.127 0.000 1.021 47 G CA -0.341 44.731 45.100 -0.045 0.000 0.619 47 G HN 0.537 nan 8.290 nan 0.000 0.510 48 E N -0.158 119.914 120.200 -0.213 0.000 2.416 48 E HA 0.475 4.812 4.350 -0.021 0.000 0.254 48 E C -0.194 176.317 176.600 -0.149 0.000 1.241 48 E CA 0.543 56.677 56.400 -0.444 0.000 0.969 48 E CB 1.964 31.573 29.700 -0.153 0.000 0.999 48 E HN 0.942 nan 8.360 nan 0.000 0.481 49 V N 0.873 120.817 119.914 0.049 0.000 2.852 49 V HA 0.081 4.189 4.120 -0.021 0.000 0.300 49 V C -0.934 175.465 176.094 0.509 0.000 1.205 49 V CA -0.823 61.640 62.300 0.272 0.000 0.940 49 V CB 1.780 33.728 31.823 0.208 0.000 1.047 49 V HN 0.777 nan 8.190 nan 0.000 0.429 50 H N 4.799 124.166 119.070 0.495 0.000 2.964 50 H HA 0.401 4.944 4.556 -0.022 0.000 0.328 50 H C 1.175 176.704 175.328 0.335 0.000 1.030 50 H CA 2.177 58.540 56.048 0.525 0.000 1.445 50 H CB 1.345 31.422 29.762 0.526 0.000 1.449 50 H HN 1.628 nan 8.280 nan 0.000 0.581 51 G N 4.068 112.810 108.800 -0.096 0.000 2.313 51 G HA2 -0.279 3.668 3.960 -0.021 0.000 0.215 51 G HA3 -0.279 3.668 3.960 -0.021 0.000 0.215 51 G C 1.042 175.829 174.900 -0.189 0.000 1.023 51 G CA 0.471 45.562 45.100 -0.015 0.000 0.626 51 G HN 0.602 nan 8.290 nan 0.000 0.503 52 E N -0.359 119.812 120.200 -0.047 0.000 2.075 52 E HA 0.131 4.468 4.350 -0.021 0.000 0.193 52 E C 2.087 178.573 176.600 -0.189 0.000 0.950 52 E CA 0.651 57.010 56.400 -0.069 0.000 0.859 52 E CB 0.224 29.986 29.700 0.104 0.000 0.846 52 E HN 0.560 nan 8.360 nan 0.000 0.467 53 H N -1.463 117.520 119.070 -0.146 0.000 2.317 53 H HA 0.144 4.687 4.556 -0.022 0.000 0.304 53 H C -0.059 174.947 175.328 -0.536 0.000 1.067 53 H CA 1.344 57.259 56.048 -0.222 0.000 1.352 53 H CB 0.077 29.884 29.762 0.073 0.000 1.398 53 H HN 0.111 nan 8.280 nan 0.000 0.510 54 Y N -2.299 117.776 120.300 -0.375 0.000 2.728 54 Y HA 0.325 4.861 4.550 -0.022 0.000 0.330 54 Y C -1.156 174.166 175.900 -0.964 0.000 1.234 54 Y CA -1.343 56.316 58.100 -0.735 0.000 1.070 54 Y CB 1.472 39.369 38.460 -0.939 0.000 1.300 54 Y HN -0.123 nan 8.280 nan 0.000 0.467 55 F N 2.446 122.035 119.950 -0.601 0.000 2.310 55 F HA 0.379 4.895 4.527 -0.017 0.000 0.365 55 F C -0.990 174.700 175.800 -0.183 0.000 1.080 55 F CA -0.753 56.858 58.000 -0.648 0.000 1.187 55 F CB 0.232 38.663 39.000 -0.948 0.000 1.465 55 F HN 0.227 nan 8.300 nan 0.000 0.496 56 F N 3.554 123.809 119.950 0.507 0.000 2.502 56 F HA 0.312 4.826 4.527 -0.022 0.000 0.371 56 F C 0.444 176.490 175.800 0.411 0.000 1.083 56 F CA -0.643 57.607 58.000 0.417 0.000 1.174 56 F CB 0.207 39.410 39.000 0.339 0.000 1.096 56 F HN 0.061 nan 8.300 nan 0.000 0.545 57 V N 0.713 120.915 119.914 0.481 0.000 3.001 57 V HA 0.557 4.664 4.120 -0.021 0.000 0.314 57 V C -0.333 175.922 176.094 0.269 0.000 1.099 57 V CA -1.265 61.246 62.300 0.351 0.000 0.989 57 V CB 1.842 33.872 31.823 0.345 0.000 1.040 57 V HN 0.571 nan 8.190 nan 0.000 0.434 58 N N 0.526 119.338 118.700 0.187 0.000 2.503 58 N HA 0.153 4.880 4.740 -0.021 0.000 0.267 58 N C 0.934 176.541 175.510 0.162 0.000 1.214 58 N CA 0.341 53.485 53.050 0.157 0.000 0.959 58 N CB 0.823 39.376 38.487 0.110 0.000 1.142 58 N HN 1.106 nan 8.380 nan 0.000 0.455 59 H N 1.178 120.290 119.070 0.070 0.000 2.357 59 H HA -0.161 4.382 4.556 -0.020 0.000 0.296 59 H C 0.744 176.082 175.328 0.016 0.000 1.108 59 H CA 2.080 58.145 56.048 0.027 0.000 1.273 59 H CB 0.366 30.136 29.762 0.013 0.000 1.367 59 H HN 0.553 nan 8.280 nan 0.000 0.498 60 D N -0.098 120.316 120.400 0.024 0.000 2.149 60 D HA -0.107 4.521 4.640 -0.021 0.000 0.201 60 D C 2.006 178.266 176.300 -0.066 0.000 0.972 60 D CA 1.202 55.180 54.000 -0.037 0.000 0.835 60 D CB -0.061 40.759 40.800 0.034 0.000 0.966 60 D HN 0.666 nan 8.370 nan 0.000 0.476 61 E N 0.205 120.395 120.200 -0.016 0.000 2.058 61 E HA -0.183 4.154 4.350 -0.021 0.000 0.194 61 E C 2.012 178.568 176.600 -0.073 0.000 0.997 61 E CA 0.550 56.926 56.400 -0.041 0.000 0.801 61 E CB -0.293 29.408 29.700 0.002 0.000 0.746 61 E HN 0.204 nan 8.360 nan 0.000 0.450 62 F N 2.172 122.037 119.950 -0.141 0.000 2.126 62 F HA -0.210 4.306 4.527 -0.018 0.000 0.299 62 F C 2.090 177.765 175.800 -0.208 0.000 1.096 62 F CA 1.430 59.362 58.000 -0.112 0.000 1.255 62 F CB 0.151 39.039 39.000 -0.186 0.000 0.997 62 F HN -0.187 nan 8.300 nan 0.000 0.479 63 K N 0.489 120.816 120.400 -0.121 0.000 2.057 63 K HA -0.135 4.173 4.320 -0.021 0.000 0.206 63 K C 1.980 178.488 176.600 -0.153 0.000 1.050 63 K CA 1.485 57.664 56.287 -0.180 0.000 0.935 63 K CB -0.646 31.705 32.500 -0.248 0.000 0.715 63 K HN 0.422 nan 8.250 nan 0.000 0.439 64 E N 0.410 120.518 120.200 -0.155 0.000 2.130 64 E HA -0.164 4.173 4.350 -0.021 0.000 0.196 64 E C 2.054 178.520 176.600 -0.223 0.000 0.998 64 E CA 1.285 57.592 56.400 -0.156 0.000 0.806 64 E CB -0.140 29.475 29.700 -0.141 0.000 0.738 64 E HN 0.283 nan 8.360 nan 0.000 0.459 65 M N 0.135 119.537 119.600 -0.329 0.000 2.123 65 M HA -0.112 4.355 4.480 -0.021 0.000 0.263 65 M C 2.250 178.288 176.300 -0.436 0.000 1.069 65 M CA 0.864 55.847 55.300 -0.528 0.000 1.133 65 M CB -0.138 31.870 32.600 -0.987 0.000 1.356 65 M HN 0.082 nan 8.290 nan 0.000 0.415 66 I N 0.871 121.269 120.570 -0.287 0.000 2.145 66 I HA -0.314 3.843 4.170 -0.021 0.000 0.244 66 I C 2.754 178.805 176.117 -0.110 0.000 1.075 66 I CA 2.200 63.401 61.300 -0.164 0.000 1.332 66 I CB -1.793 36.132 38.000 -0.126 0.000 1.033 66 I HN 0.409 nan 8.210 nan 0.000 0.410 67 S N 2.639 118.273 115.700 -0.110 0.000 2.353 67 S HA -0.238 4.220 4.470 -0.021 0.000 0.222 67 S C 1.832 176.381 174.600 -0.085 0.000 1.035 67 S CA 1.265 59.421 58.200 -0.074 0.000 1.025 67 S CB -0.802 62.353 63.200 -0.074 0.000 0.902 67 S HN 0.657 nan 8.310 nan 0.000 0.440 68 R N 1.260 121.680 120.500 -0.133 0.000 2.391 68 R HA 0.242 4.569 4.340 -0.021 0.000 0.225 68 R C 0.092 176.312 176.300 -0.134 0.000 1.079 68 R CA 0.635 56.657 56.100 -0.129 0.000 1.147 68 R CB -1.187 29.021 30.300 -0.153 0.000 1.103 68 R HN 0.325 nan 8.270 nan 0.000 0.499 69 D N -0.444 119.889 120.400 -0.111 0.000 2.701 69 D HA -0.249 4.378 4.640 -0.021 0.000 0.235 69 D C 0.720 176.941 176.300 -0.132 0.000 1.155 69 D CA 0.895 54.850 54.000 -0.074 0.000 0.649 69 D CB -0.697 40.083 40.800 -0.033 0.000 1.050 69 D HN 0.569 nan 8.370 nan 0.000 0.425 70 A N -0.507 122.140 122.820 -0.287 0.000 2.016 70 A HA 0.172 4.480 4.320 -0.021 0.000 0.217 70 A C 0.676 178.020 177.584 -0.400 0.000 1.162 70 A CA 0.411 52.195 52.037 -0.422 0.000 0.662 70 A CB 0.053 18.641 19.000 -0.687 0.000 0.812 70 A HN 0.260 nan 8.150 nan 0.000 0.450 71 F N -1.279 118.610 119.950 -0.102 0.000 2.385 71 F HA 0.440 4.959 4.527 -0.014 0.000 0.336 71 F C 0.960 176.788 175.800 0.047 0.000 1.100 71 F CA -1.096 56.889 58.000 -0.026 0.000 1.116 71 F CB 1.228 40.215 39.000 -0.022 0.000 1.166 71 F HN -0.047 nan 8.300 nan 0.000 0.511 72 L N 1.236 122.637 121.223 0.297 0.000 2.240 72 L HA 0.052 4.379 4.340 -0.021 0.000 0.211 72 L C -0.017 176.954 176.870 0.168 0.000 1.106 72 L CA 1.244 56.189 54.840 0.175 0.000 0.793 72 L CB -0.515 41.628 42.059 0.139 0.000 0.927 72 L HN 0.779 nan 8.230 nan 0.000 0.446 73 E N -1.681 118.654 120.200 0.225 0.000 2.401 73 E HA 0.377 4.714 4.350 -0.021 0.000 0.283 73 E C -0.970 175.745 176.600 0.192 0.000 1.053 73 E CA -0.874 55.619 56.400 0.155 0.000 0.842 73 E CB 0.571 30.300 29.700 0.048 0.000 1.222 73 E HN 0.173 nan 8.360 nan 0.000 0.429 74 H N -0.082 119.016 119.070 0.047 0.000 2.981 74 H HA 0.938 5.482 4.556 -0.019 0.000 0.327 74 H C -1.699 173.675 175.328 0.076 0.000 1.342 74 H CA -0.754 55.323 56.048 0.049 0.000 1.123 74 H CB 1.082 30.875 29.762 0.052 0.000 1.851 74 H HN 1.273 nan 8.280 nan 0.000 0.531 75 A N 1.071 123.944 122.820 0.088 0.000 2.594 75 A HA 0.349 4.657 4.320 -0.021 0.000 0.296 75 A C -1.329 176.225 177.584 -0.049 0.000 1.056 75 A CA -0.607 51.395 52.037 -0.057 0.000 0.693 75 A CB 1.871 20.796 19.000 -0.125 0.000 1.278 75 A HN 0.776 nan 8.150 nan 0.000 0.408 76 E N 1.377 121.447 120.200 -0.216 0.000 2.115 76 E HA 0.535 4.873 4.350 -0.021 0.000 0.282 76 E C -1.289 175.154 176.600 -0.262 0.000 0.987 76 E CA -0.355 55.771 56.400 -0.457 0.000 0.797 76 E CB 1.022 30.275 29.700 -0.745 0.000 1.086 76 E HN 0.426 nan 8.360 nan 0.000 0.397 77 V N 7.105 126.918 119.914 -0.168 0.000 2.384 77 V HA 0.173 4.280 4.120 -0.021 0.000 0.287 77 V C 0.041 176.089 176.094 -0.076 0.000 1.020 77 V CA -0.700 61.409 62.300 -0.317 0.000 0.850 77 V CB 0.514 32.014 31.823 -0.539 0.000 0.987 77 V HN 0.817 nan 8.190 nan 0.000 0.436 78 F N 3.697 123.625 119.950 -0.036 0.000 2.378 78 F HA -0.161 4.353 4.527 -0.022 0.000 0.153 78 F C 1.022 176.813 175.800 -0.016 0.000 1.064 78 F CA 0.277 58.262 58.000 -0.024 0.000 0.788 78 F CB -1.434 37.560 39.000 -0.010 0.000 0.638 78 F HN 0.914 nan 8.300 nan 0.000 0.818 79 G N 1.089 110.005 108.800 0.194 0.000 2.792 79 G HA2 -0.238 3.710 3.960 -0.021 0.000 0.201 79 G HA3 -0.238 3.710 3.960 -0.021 0.000 0.201 79 G C -0.261 174.671 174.900 0.053 0.000 1.322 79 G CA 0.005 45.171 45.100 0.109 0.000 0.910 79 G HN 0.716 nan 8.290 nan 0.000 0.535 80 N N -0.425 118.320 118.700 0.075 0.000 2.525 80 N HA 0.695 5.422 4.740 -0.021 0.000 0.288 80 N C -1.173 174.186 175.510 -0.251 0.000 1.242 80 N CA -0.565 52.462 53.050 -0.039 0.000 0.905 80 N CB 0.899 39.331 38.487 -0.091 0.000 1.258 80 N HN 0.287 nan 8.380 nan 0.000 0.551 81 Y N -0.063 119.936 120.300 -0.502 0.000 2.361 81 Y HA 0.443 4.982 4.550 -0.018 0.000 0.332 81 Y C -0.829 174.546 175.900 -0.875 0.000 1.101 81 Y CA -0.177 57.445 58.100 -0.798 0.000 1.137 81 Y CB 0.816 38.215 38.460 -1.768 0.000 1.207 81 Y HN 0.401 nan 8.280 nan 0.000 0.463 82 Y N 0.549 120.775 120.300 -0.123 0.000 2.406 82 Y HA 0.718 5.255 4.550 -0.021 0.000 0.340 82 Y C 0.305 176.341 175.900 0.227 0.000 0.975 82 Y CA -1.192 56.976 58.100 0.113 0.000 1.056 82 Y CB 2.415 40.909 38.460 0.057 0.000 1.210 82 Y HN 0.696 nan 8.280 nan 0.000 0.448 83 G N 0.405 109.369 108.800 0.274 0.000 2.718 83 G HA2 0.514 4.462 3.960 -0.021 0.000 0.295 83 G HA3 0.514 4.462 3.960 -0.021 0.000 0.295 83 G C -1.528 173.403 174.900 0.051 0.000 1.421 83 G CA -0.931 44.053 45.100 -0.195 0.000 0.902 83 G HN 0.339 nan 8.290 nan 0.000 0.501 84 T N 0.990 115.640 114.554 0.160 0.000 2.853 84 T HA 0.404 4.741 4.350 -0.021 0.000 0.317 84 T C 0.582 175.556 174.700 0.457 0.000 1.059 84 T CA -0.138 62.133 62.100 0.285 0.000 0.954 84 T CB 0.971 69.947 68.868 0.179 0.000 0.994 84 T HN 0.642 nan 8.240 nan 0.000 0.479 85 S N 2.646 118.700 115.700 0.590 0.000 2.555 85 S HA 0.003 4.460 4.470 -0.021 0.000 0.293 85 S C 1.779 176.510 174.600 0.219 0.000 1.248 85 S CA -0.520 57.928 58.200 0.414 0.000 1.096 85 S CB 0.158 63.612 63.200 0.422 0.000 0.881 85 S HN 0.787 nan 8.310 nan 0.000 0.498 86 R N 3.740 124.316 120.500 0.126 0.000 2.189 86 R HA -0.051 4.276 4.340 -0.021 0.000 0.223 86 R C 1.800 178.132 176.300 0.053 0.000 1.092 86 R CA 1.715 57.864 56.100 0.081 0.000 0.989 86 R CB -0.247 30.081 30.300 0.047 0.000 0.876 86 R HN 0.783 nan 8.270 nan 0.000 0.457 87 E N 0.990 121.208 120.200 0.030 0.000 2.028 87 E HA -0.130 4.207 4.350 -0.021 0.000 0.190 87 E C 1.982 178.622 176.600 0.067 0.000 0.984 87 E CA 1.008 57.420 56.400 0.021 0.000 0.800 87 E CB -0.193 29.493 29.700 -0.023 0.000 0.758 87 E HN 0.450 nan 8.360 nan 0.000 0.448 88 A N 0.442 123.336 122.820 0.123 0.000 2.093 88 A HA -0.198 4.109 4.320 -0.021 0.000 0.222 88 A C 1.916 179.583 177.584 0.138 0.000 1.162 88 A CA 1.303 53.450 52.037 0.183 0.000 0.655 88 A CB -0.382 18.816 19.000 0.329 0.000 0.805 88 A HN 0.319 nan 8.150 nan 0.000 0.461 89 I N -1.385 119.250 120.570 0.109 0.000 2.594 89 I HA 0.001 4.158 4.170 -0.021 0.000 0.237 89 I C 2.126 178.279 176.117 0.060 0.000 1.071 89 I CA 1.135 62.483 61.300 0.081 0.000 1.427 89 I CB -0.830 37.215 38.000 0.075 0.000 1.218 89 I HN 0.415 nan 8.210 nan 0.000 0.444 90 E N 0.146 120.375 120.200 0.050 0.000 2.172 90 E HA -0.362 3.975 4.350 -0.021 0.000 0.213 90 E C 2.148 178.768 176.600 0.034 0.000 1.051 90 E CA 2.127 58.548 56.400 0.035 0.000 0.860 90 E CB -0.055 29.662 29.700 0.028 0.000 0.755 90 E HN 0.478 nan 8.360 nan 0.000 0.462 91 Q N -0.479 119.345 119.800 0.040 0.000 2.002 91 Q HA -0.173 4.155 4.340 -0.021 0.000 0.204 91 Q C 2.377 178.404 176.000 0.044 0.000 0.988 91 Q CA 1.830 57.656 55.803 0.039 0.000 0.843 91 Q CB -0.085 28.680 28.738 0.045 0.000 0.908 91 Q HN 0.254 nan 8.270 nan 0.000 0.420 92 V N 1.389 121.336 119.914 0.056 0.000 2.490 92 V HA -0.243 3.865 4.120 -0.021 0.000 0.250 92 V C 2.194 178.317 176.094 0.049 0.000 1.061 92 V CA 1.379 63.714 62.300 0.058 0.000 1.064 92 V CB -0.528 31.335 31.823 0.067 0.000 0.670 92 V HN 0.342 nan 8.190 nan 0.000 0.461 93 L N 0.112 121.358 121.223 0.039 0.000 2.201 93 L HA -0.092 4.235 4.340 -0.021 0.000 0.212 93 L C 2.602 179.484 176.870 0.020 0.000 1.105 93 L CA 1.221 56.077 54.840 0.026 0.000 0.775 93 L CB -0.663 41.403 42.059 0.011 0.000 0.913 93 L HN 0.368 nan 8.230 nan 0.000 0.440 94 A N -0.268 122.565 122.820 0.023 0.000 2.066 94 A HA -0.138 4.169 4.320 -0.021 0.000 0.218 94 A C 2.168 179.764 177.584 0.021 0.000 1.157 94 A CA 1.697 53.744 52.037 0.018 0.000 0.670 94 A CB -0.631 18.380 19.000 0.018 0.000 0.804 94 A HN 0.474 nan 8.150 nan 0.000 0.453 95 T N -4.651 109.923 114.554 0.032 0.000 3.163 95 T HA 0.416 4.753 4.350 -0.021 0.000 0.252 95 T C 1.193 175.920 174.700 0.044 0.000 1.056 95 T CA 0.972 63.094 62.100 0.037 0.000 0.947 95 T CB -0.142 68.755 68.868 0.048 0.000 1.016 95 T HN 1.614 nan 8.240 nan 0.000 0.554 96 G N 0.553 109.376 108.800 0.038 0.000 2.136 96 G HA2 -0.212 3.735 3.960 -0.021 0.000 0.242 96 G HA3 -0.212 3.735 3.960 -0.021 0.000 0.242 96 G C -0.022 174.917 174.900 0.065 0.000 0.989 96 G CA -0.011 45.115 45.100 0.043 0.000 0.682 96 G HN 0.692 nan 8.290 nan 0.000 0.522 97 V N 0.661 120.616 119.914 0.069 0.000 2.644 97 V HA 0.489 4.596 4.120 -0.021 0.000 0.295 97 V C 0.116 176.265 176.094 0.092 0.000 1.053 97 V CA -0.752 61.598 62.300 0.083 0.000 0.987 97 V CB 1.725 33.596 31.823 0.080 0.000 1.006 97 V HN 0.232 nan 8.190 nan 0.000 0.472 98 D N 2.251 122.730 120.400 0.131 0.000 2.225 98 D HA 0.455 5.082 4.640 -0.021 0.000 0.248 98 D C -0.556 175.884 176.300 0.233 0.000 1.096 98 D CA 0.053 54.172 54.000 0.198 0.000 0.863 98 D CB 1.880 42.866 40.800 0.310 0.000 1.156 98 D HN 0.226 nan 8.370 nan 0.000 0.450 99 V N 3.169 123.188 119.914 0.175 0.000 2.459 99 V HA 0.381 4.488 4.120 -0.021 0.000 0.295 99 V C -0.402 175.777 176.094 0.141 0.000 1.029 99 V CA -0.813 61.593 62.300 0.177 0.000 0.874 99 V CB 1.143 33.018 31.823 0.087 0.000 0.985 99 V HN 0.312 nan 8.190 nan 0.000 0.438 100 F N 4.512 124.514 119.950 0.087 0.000 2.411 100 F HA 0.562 5.076 4.527 -0.022 0.000 0.352 100 F C -0.014 175.815 175.800 0.049 0.000 1.123 100 F CA -0.498 57.555 58.000 0.088 0.000 1.044 100 F CB 1.464 40.475 39.000 0.018 0.000 1.135 100 F HN 0.258 nan 8.300 nan 0.000 0.461 101 L N 4.458 125.765 121.223 0.140 0.000 2.298 101 L HA 0.363 4.690 4.340 -0.021 0.000 0.284 101 L C -0.701 176.235 176.870 0.110 0.000 1.013 101 L CA -0.567 54.335 54.840 0.102 0.000 0.824 101 L CB 0.828 42.928 42.059 0.069 0.000 1.221 101 L HN 0.454 nan 8.230 nan 0.000 0.418 102 D N 6.954 127.405 120.400 0.084 0.000 2.347 102 D HA 0.440 5.067 4.640 -0.021 0.000 0.235 102 D C -0.587 175.744 176.300 0.051 0.000 1.149 102 D CA -0.036 54.005 54.000 0.067 0.000 0.850 102 D CB 0.597 41.416 40.800 0.032 0.000 1.061 102 D HN 0.449 nan 8.370 nan 0.000 0.487 103 I N -0.053 120.560 120.570 0.072 0.000 3.195 103 I HA 0.439 4.596 4.170 -0.021 0.000 0.313 103 I C -0.237 175.931 176.117 0.085 0.000 1.237 103 I CA -1.154 60.179 61.300 0.055 0.000 0.963 103 I CB 1.941 39.969 38.000 0.047 0.000 1.278 103 I HN 0.118 nan 8.210 nan 0.000 0.460 104 D N 2.147 122.568 120.400 0.034 0.000 2.377 104 D HA -0.015 4.612 4.640 -0.021 0.000 0.245 104 D C 1.051 177.404 176.300 0.087 0.000 1.196 104 D CA -0.559 53.481 54.000 0.067 0.000 0.962 104 D CB 0.965 41.725 40.800 -0.066 0.000 1.127 104 D HN 0.944 nan 8.370 nan 0.000 0.471 105 W N 0.546 121.948 121.300 0.170 0.000 2.350 105 W HA -0.217 4.431 4.660 -0.020 0.000 0.289 105 W C 1.381 177.878 176.519 -0.038 0.000 1.215 105 W CA 0.630 58.062 57.345 0.145 0.000 1.236 105 W CB -1.064 28.425 29.460 0.048 0.000 1.130 105 W HN 0.404 nan 8.180 nan 0.000 0.541 106 Q N 0.963 120.054 119.800 -1.180 0.000 1.967 106 Q HA -0.077 4.250 4.340 -0.021 0.000 0.202 106 Q C 2.870 178.612 176.000 -0.431 0.000 0.985 106 Q CA 2.136 57.301 55.803 -1.064 0.000 0.839 106 Q CB -1.113 26.955 28.738 -1.117 0.000 0.906 106 Q HN 0.392 nan 8.270 nan 0.000 0.423 107 G N 0.792 109.405 108.800 -0.312 0.000 2.475 107 G HA2 -0.280 3.667 3.960 -0.021 0.000 0.220 107 G HA3 -0.280 3.667 3.960 -0.021 0.000 0.220 107 G C 1.500 176.352 174.900 -0.080 0.000 1.125 107 G CA 1.028 46.037 45.100 -0.151 0.000 0.755 107 G HN 0.420 nan 8.290 nan 0.000 0.565 108 A N 0.530 123.323 122.820 -0.044 0.000 1.865 108 A HA -0.170 4.137 4.320 -0.021 0.000 0.217 108 A C 2.333 179.877 177.584 -0.067 0.000 1.191 108 A CA 2.051 54.089 52.037 0.001 0.000 0.623 108 A CB -0.593 18.470 19.000 0.105 0.000 0.826 108 A HN 0.451 nan 8.150 nan 0.000 0.444 109 Q N -0.785 118.966 119.800 -0.083 0.000 2.096 109 Q HA -0.263 4.064 4.340 -0.021 0.000 0.204 109 Q C 2.404 178.362 176.000 -0.071 0.000 0.982 109 Q CA 1.847 57.602 55.803 -0.079 0.000 0.850 109 Q CB -0.256 28.448 28.738 -0.056 0.000 0.901 109 Q HN 0.783 nan 8.270 nan 0.000 0.422 110 Q N 0.236 119.990 119.800 -0.077 0.000 2.020 110 Q HA -0.151 4.176 4.340 -0.021 0.000 0.202 110 Q C 2.218 178.198 176.000 -0.034 0.000 0.982 110 Q CA 1.208 56.979 55.803 -0.054 0.000 0.838 110 Q CB -0.164 28.541 28.738 -0.055 0.000 0.899 110 Q HN 0.437 nan 8.270 nan 0.000 0.423 111 I N 0.533 121.086 120.570 -0.028 0.000 2.163 111 I HA -0.283 3.875 4.170 -0.021 0.000 0.243 111 I C 2.608 178.706 176.117 -0.031 0.000 1.085 111 I CA 1.125 62.417 61.300 -0.014 0.000 1.347 111 I CB -0.420 37.580 38.000 -0.000 0.000 1.044 111 I HN 0.187 nan 8.210 nan 0.000 0.408 112 R N 0.712 121.182 120.500 -0.049 0.000 2.303 112 R HA -0.243 4.084 4.340 -0.021 0.000 0.225 112 R C 2.126 178.389 176.300 -0.063 0.000 1.114 112 R CA 1.378 57.439 56.100 -0.066 0.000 1.007 112 R CB 0.017 30.258 30.300 -0.099 0.000 0.861 112 R HN 0.334 nan 8.270 nan 0.000 0.471 113 Q N 0.517 120.286 119.800 -0.052 0.000 2.178 113 Q HA 0.004 4.332 4.340 -0.021 0.000 0.195 113 Q C 1.330 177.304 176.000 -0.043 0.000 0.960 113 Q CA 1.496 57.271 55.803 -0.047 0.000 0.843 113 Q CB 0.300 29.015 28.738 -0.038 0.000 0.927 113 Q HN 0.161 nan 8.270 nan 0.000 0.487 114 K N -0.680 119.703 120.400 -0.029 0.000 2.365 114 K HA 0.091 4.398 4.320 -0.021 0.000 0.199 114 K C 0.027 176.611 176.600 -0.026 0.000 1.045 114 K CA 0.647 56.922 56.287 -0.020 0.000 0.962 114 K CB 0.270 32.769 32.500 -0.001 0.000 0.759 114 K HN 0.229 nan 8.250 nan 0.000 0.469 115 M N 1.111 120.691 119.600 -0.033 0.000 2.850 115 M HA 0.141 4.609 4.480 -0.021 0.000 0.288 115 M C -2.316 173.950 176.300 -0.056 0.000 1.450 115 M CA -1.139 54.143 55.300 -0.031 0.000 0.555 115 M CB 1.831 34.430 32.600 -0.001 0.000 1.507 115 M HN -0.226 nan 8.290 nan 0.000 0.415 116 P HA -0.104 nan 4.420 nan 0.000 0.288 116 P C 0.214 177.407 177.300 -0.178 0.000 1.448 116 P CA 1.079 64.089 63.100 -0.150 0.000 0.764 116 P CB -0.116 31.476 31.700 -0.180 0.000 1.472 117 H N -0.834 118.204 119.070 -0.054 0.000 2.788 117 H HA 0.318 4.861 4.556 -0.022 0.000 0.262 117 H C 1.083 176.356 175.328 -0.091 0.000 0.968 117 H CA -0.075 55.937 56.048 -0.061 0.000 1.218 117 H CB -0.027 29.701 29.762 -0.057 0.000 1.443 117 H HN 0.110 nan 8.280 nan 0.000 0.478 118 A N 2.485 125.316 122.820 0.019 0.000 2.586 118 A HA 0.110 4.418 4.320 -0.021 0.000 0.231 118 A C 0.535 178.069 177.584 -0.085 0.000 1.055 118 A CA 0.268 52.255 52.037 -0.083 0.000 0.756 118 A CB 0.269 19.228 19.000 -0.068 0.000 0.988 118 A HN 0.194 nan 8.150 nan 0.000 0.509 119 R N 0.559 120.957 120.500 -0.170 0.000 2.668 119 R HA 0.619 4.946 4.340 -0.021 0.000 0.279 119 R C -0.463 175.894 176.300 0.094 0.000 0.976 119 R CA -0.155 55.935 56.100 -0.015 0.000 0.978 119 R CB 1.714 31.985 30.300 -0.048 0.000 1.133 119 R HN 0.907 nan 8.270 nan 0.000 0.484 120 S N 1.151 117.001 115.700 0.250 0.000 2.538 120 S HA 0.669 5.127 4.470 -0.021 0.000 0.288 120 S C -0.210 174.727 174.600 0.562 0.000 1.108 120 S CA -0.858 57.559 58.200 0.363 0.000 0.971 120 S CB 1.393 64.726 63.200 0.222 0.000 1.041 120 S HN 0.468 nan 8.310 nan 0.000 0.483 121 I N 2.497 123.385 120.570 0.530 0.000 2.465 121 I HA 0.528 4.686 4.170 -0.021 0.000 0.291 121 I C -1.361 174.903 176.117 0.245 0.000 1.014 121 I CA -0.679 60.867 61.300 0.410 0.000 1.093 121 I CB 1.875 40.017 38.000 0.237 0.000 1.267 121 I HN 0.696 nan 8.210 nan 0.000 0.431 122 F N 6.802 126.752 119.950 -0.000 0.000 2.467 122 F HA 0.631 5.145 4.527 -0.022 0.000 0.336 122 F C -0.726 175.026 175.800 -0.080 0.000 1.123 122 F CA -0.623 57.225 58.000 -0.253 0.000 0.964 122 F CB 1.191 39.937 39.000 -0.423 0.000 1.136 122 F HN 0.161 nan 8.300 nan 0.000 0.447 123 I N 6.197 126.455 120.570 -0.521 0.000 2.392 123 I HA 0.428 4.586 4.170 -0.021 0.000 0.295 123 I C -0.742 175.228 176.117 -0.246 0.000 0.985 123 I CA -0.261 60.886 61.300 -0.255 0.000 1.221 123 I CB 1.494 39.367 38.000 -0.213 0.000 1.366 123 I HN 0.446 nan 8.210 nan 0.000 0.467 124 L N 7.032 128.227 121.223 -0.047 0.000 2.341 124 L HA 0.646 4.973 4.340 -0.021 0.000 0.267 124 L C -2.352 174.510 176.870 -0.013 0.000 1.009 124 L CA -1.826 53.019 54.840 0.008 0.000 0.819 124 L CB 2.567 44.663 42.059 0.061 0.000 1.323 124 L HN 0.351 nan 8.230 nan 0.000 0.425 125 P HA 0.184 nan 4.420 nan 0.000 0.276 125 P C -2.373 174.923 177.300 -0.007 0.000 1.244 125 P CA -1.432 61.665 63.100 -0.005 0.000 0.801 125 P CB 0.589 32.288 31.700 -0.001 0.000 1.006 126 P HA -0.047 nan 4.420 nan 0.000 0.229 126 P C 0.178 177.471 177.300 -0.012 0.000 1.160 126 P CA 0.948 64.044 63.100 -0.008 0.000 0.777 126 P CB 0.298 31.997 31.700 -0.002 0.000 0.814 127 S N -2.828 112.866 115.700 -0.010 0.000 2.636 127 S HA 0.323 4.780 4.470 -0.021 0.000 0.266 127 S C 0.506 175.100 174.600 -0.009 0.000 1.147 127 S CA -0.889 57.304 58.200 -0.012 0.000 0.815 127 S CB 1.582 64.777 63.200 -0.009 0.000 1.119 127 S HN -0.209 nan 8.310 nan 0.000 0.470 128 K N -0.046 120.348 120.400 -0.010 0.000 2.103 128 K HA 0.214 4.521 4.320 -0.021 0.000 0.204 128 K C 1.737 178.335 176.600 -0.003 0.000 1.052 128 K CA 1.219 57.502 56.287 -0.006 0.000 0.945 128 K CB -0.421 32.075 32.500 -0.008 0.000 0.722 128 K HN 0.650 nan 8.250 nan 0.000 0.443 129 I N 0.845 121.412 120.570 -0.004 0.000 2.163 129 I HA -0.265 3.892 4.170 -0.021 0.000 0.243 129 I C 2.319 178.435 176.117 -0.001 0.000 1.085 129 I CA 1.271 62.570 61.300 -0.002 0.000 1.347 129 I CB -0.236 37.762 38.000 -0.003 0.000 1.044 129 I HN 0.224 nan 8.210 nan 0.000 0.408 130 E N 1.213 121.413 120.200 -0.001 0.000 2.106 130 E HA -0.228 4.109 4.350 -0.021 0.000 0.192 130 E C 1.953 178.555 176.600 0.002 0.000 0.984 130 E CA 1.120 57.521 56.400 0.001 0.000 0.806 130 E CB -0.278 29.424 29.700 0.002 0.000 0.750 130 E HN 0.322 nan 8.360 nan 0.000 0.458 131 L N 1.124 122.349 121.223 0.002 0.000 2.017 131 L HA -0.157 4.170 4.340 -0.021 0.000 0.208 131 L C 1.991 178.864 176.870 0.005 0.000 1.073 131 L CA 2.475 57.318 54.840 0.004 0.000 0.745 131 L CB -0.956 41.107 42.059 0.006 0.000 0.894 131 L HN 0.258 nan 8.230 nan 0.000 0.432 132 D N -0.370 120.032 120.400 0.004 0.000 2.087 132 D HA -0.317 4.310 4.640 -0.021 0.000 0.192 132 D C 2.296 178.598 176.300 0.003 0.000 0.993 132 D CA 1.799 55.801 54.000 0.004 0.000 0.828 132 D CB -0.128 40.674 40.800 0.003 0.000 0.968 132 D HN 0.411 nan 8.370 nan 0.000 0.448 133 R N 0.292 120.793 120.500 0.002 0.000 2.096 133 R HA -0.160 4.167 4.340 -0.021 0.000 0.240 133 R C 2.693 178.993 176.300 -0.000 0.000 1.139 133 R CA 1.531 57.631 56.100 0.000 0.000 0.952 133 R CB -0.047 30.253 30.300 -0.001 0.000 0.854 133 R HN 0.168 nan 8.270 nan 0.000 0.436 134 R N 0.028 120.528 120.500 0.001 0.000 2.092 134 R HA -0.073 4.254 4.340 -0.021 0.000 0.231 134 R C 2.449 178.750 176.300 0.002 0.000 1.119 134 R CA 1.340 57.440 56.100 0.000 0.000 0.970 134 R CB -0.294 30.008 30.300 0.003 0.000 0.864 134 R HN 0.282 nan 8.270 nan 0.000 0.440 135 L N 0.346 121.572 121.223 0.005 0.000 2.027 135 L HA -0.152 4.176 4.340 -0.021 0.000 0.206 135 L C 2.369 179.244 176.870 0.007 0.000 1.074 135 L CA 1.321 56.166 54.840 0.008 0.000 0.745 135 L CB -0.318 41.748 42.059 0.011 0.000 0.898 135 L HN 0.136 nan 8.230 nan 0.000 0.433 136 R N 0.155 120.659 120.500 0.006 0.000 2.316 136 R HA -0.097 4.230 4.340 -0.021 0.000 0.232 136 R C 1.438 177.739 176.300 0.003 0.000 1.137 136 R CA 0.424 56.527 56.100 0.005 0.000 1.012 136 R CB -0.673 29.628 30.300 0.003 0.000 0.859 136 R HN 0.557 nan 8.270 nan 0.000 0.474 137 G N 1.438 110.238 108.800 0.001 0.000 2.632 137 G HA2 -0.463 3.484 3.960 -0.021 0.000 0.322 137 G HA3 -0.463 3.484 3.960 -0.021 0.000 0.322 137 G C 0.640 175.538 174.900 -0.004 0.000 1.326 137 G CA 0.919 46.019 45.100 -0.001 0.000 0.986 137 G HN 0.341 nan 8.290 nan 0.000 0.541 138 R N 1.848 122.346 120.500 -0.003 0.000 2.316 138 R HA 0.155 4.482 4.340 -0.021 0.000 0.232 138 R C 2.160 178.458 176.300 -0.003 0.000 1.137 138 R CA 2.293 58.390 56.100 -0.005 0.000 1.012 138 R CB -0.925 29.373 30.300 -0.003 0.000 0.859 138 R HN 2.380 nan 8.270 nan 0.000 0.474 139 G N -0.756 108.043 108.800 -0.001 0.000 2.132 139 G HA2 -0.271 3.676 3.960 -0.021 0.000 0.228 139 G HA3 -0.271 3.676 3.960 -0.021 0.000 0.228 139 G C -0.482 174.418 174.900 0.001 0.000 1.000 139 G CA 0.257 45.357 45.100 -0.001 0.000 0.693 139 G HN 0.475 nan 8.290 nan 0.000 0.515 140 Q N 0.526 120.327 119.800 0.002 0.000 3.064 140 Q HA 0.484 4.811 4.340 -0.021 0.000 0.258 140 Q C -1.350 174.652 176.000 0.004 0.000 0.972 140 Q CA -0.558 55.247 55.803 0.002 0.000 0.761 140 Q CB 1.478 30.217 28.738 0.001 0.000 1.281 140 Q HN 0.318 nan 8.270 nan 0.000 0.455 141 D N 0.591 120.994 120.400 0.005 0.000 2.661 141 D HA 0.179 4.806 4.640 -0.021 0.000 0.228 141 D C -0.534 175.771 176.300 0.007 0.000 1.210 141 D CA -0.368 53.636 54.000 0.007 0.000 0.826 141 D CB 2.113 42.918 40.800 0.009 0.000 1.542 141 D HN 0.360 nan 8.370 nan 0.000 0.447 142 S N 0.619 116.324 115.700 0.008 0.000 2.549 142 S HA 0.074 4.531 4.470 -0.021 0.000 0.279 142 S C 1.113 175.718 174.600 0.008 0.000 1.321 142 S CA -0.419 57.785 58.200 0.008 0.000 1.054 142 S CB 1.413 64.618 63.200 0.008 0.000 0.899 142 S HN 0.316 nan 8.310 nan 0.000 0.497 143 E N 1.929 122.133 120.200 0.007 0.000 2.273 143 E HA -0.195 4.142 4.350 -0.021 0.000 0.198 143 E C 1.309 177.915 176.600 0.009 0.000 1.002 143 E CA 1.376 57.780 56.400 0.007 0.000 0.828 143 E CB -0.120 29.584 29.700 0.006 0.000 0.747 143 E HN 0.784 nan 8.360 nan 0.000 0.491 144 E N -0.195 120.011 120.200 0.010 0.000 2.076 144 E HA -0.072 4.265 4.350 -0.021 0.000 0.190 144 E C 2.243 178.851 176.600 0.014 0.000 0.979 144 E CA 0.495 56.902 56.400 0.011 0.000 0.807 144 E CB -0.246 29.460 29.700 0.011 0.000 0.761 144 E HN 0.025 nan 8.360 nan 0.000 0.454 145 V N 1.267 121.189 119.914 0.015 0.000 2.427 145 V HA -0.214 3.893 4.120 -0.021 0.000 0.248 145 V C 2.057 178.162 176.094 0.018 0.000 1.051 145 V CA 1.080 63.391 62.300 0.018 0.000 1.048 145 V CB -0.409 31.425 31.823 0.018 0.000 0.666 145 V HN 0.250 nan 8.190 nan 0.000 0.456 146 I N 0.965 121.544 120.570 0.015 0.000 2.127 146 I HA -0.239 3.918 4.170 -0.021 0.000 0.241 146 I C 2.782 178.908 176.117 0.015 0.000 1.075 146 I CA 2.064 63.373 61.300 0.014 0.000 1.334 146 I CB -1.726 36.280 38.000 0.011 0.000 1.040 146 I HN 0.318 nan 8.210 nan 0.000 0.405 147 A N 0.368 123.196 122.820 0.014 0.000 2.032 147 A HA -0.277 4.030 4.320 -0.021 0.000 0.221 147 A C 2.459 180.053 177.584 0.017 0.000 1.165 147 A CA 2.096 54.141 52.037 0.013 0.000 0.645 147 A CB -0.606 18.401 19.000 0.011 0.000 0.807 147 A HN 0.451 nan 8.150 nan 0.000 0.453 148 K N -0.767 119.645 120.400 0.020 0.000 2.044 148 K HA -0.040 4.267 4.320 -0.021 0.000 0.204 148 K C 2.318 178.936 176.600 0.029 0.000 1.049 148 K CA 0.792 57.094 56.287 0.025 0.000 0.945 148 K CB -0.160 32.356 32.500 0.027 0.000 0.724 148 K HN 0.424 nan 8.250 nan 0.000 0.440 149 R N 0.189 120.707 120.500 0.028 0.000 2.096 149 R HA -0.147 4.181 4.340 -0.021 0.000 0.235 149 R C 2.321 178.639 176.300 0.031 0.000 1.127 149 R CA 1.640 57.759 56.100 0.032 0.000 0.968 149 R CB -0.314 30.003 30.300 0.028 0.000 0.861 149 R HN 0.233 nan 8.270 nan 0.000 0.440 150 M N 0.725 120.339 119.600 0.025 0.000 2.159 150 M HA -0.065 4.402 4.480 -0.021 0.000 0.263 150 M C 2.044 178.358 176.300 0.024 0.000 1.063 150 M CA 1.722 57.035 55.300 0.022 0.000 1.110 150 M CB -0.190 32.419 32.600 0.015 0.000 1.374 150 M HN 0.107 nan 8.290 nan 0.000 0.411 151 A N -0.654 122.181 122.820 0.024 0.000 1.929 151 A HA -0.198 4.109 4.320 -0.021 0.000 0.216 151 A C 2.172 179.777 177.584 0.035 0.000 1.176 151 A CA 1.726 53.777 52.037 0.023 0.000 0.628 151 A CB -0.903 18.110 19.000 0.022 0.000 0.816 151 A HN 0.720 nan 8.150 nan 0.000 0.444 152 Q N -0.518 119.310 119.800 0.048 0.000 2.167 152 Q HA -0.099 4.228 4.340 -0.021 0.000 0.202 152 Q C 2.109 178.159 176.000 0.083 0.000 0.970 152 Q CA 1.334 57.180 55.803 0.071 0.000 0.855 152 Q CB -0.290 28.491 28.738 0.071 0.000 0.911 152 Q HN 0.615 nan 8.270 nan 0.000 0.438 153 A N -0.125 122.734 122.820 0.065 0.000 1.873 153 A HA -0.112 4.195 4.320 -0.021 0.000 0.215 153 A C 2.169 179.795 177.584 0.070 0.000 1.186 153 A CA 1.412 53.493 52.037 0.073 0.000 0.616 153 A CB -0.707 18.323 19.000 0.051 0.000 0.823 153 A HN 0.285 nan 8.150 nan 0.000 0.442 154 V N 0.156 120.093 119.914 0.038 0.000 2.392 154 V HA -0.269 3.839 4.120 -0.021 0.000 0.249 154 V C 3.005 179.087 176.094 -0.019 0.000 1.059 154 V CA 1.889 64.196 62.300 0.012 0.000 1.051 154 V CB -1.428 30.392 31.823 -0.004 0.000 0.658 154 V HN 0.618 nan 8.190 nan 0.000 0.455 155 A N 0.180 122.994 122.820 -0.011 0.000 1.851 155 A HA -0.284 4.023 4.320 -0.021 0.000 0.216 155 A C 2.219 179.739 177.584 -0.106 0.000 1.195 155 A CA 2.152 54.150 52.037 -0.067 0.000 0.622 155 A CB -0.644 18.367 19.000 0.019 0.000 0.831 155 A HN 0.530 nan 8.150 nan 0.000 0.444 156 E N -0.087 120.157 120.200 0.074 0.000 2.070 156 E HA -0.215 4.122 4.350 -0.021 0.000 0.197 156 E C 1.974 178.721 176.600 0.244 0.000 1.004 156 E CA 2.059 58.597 56.400 0.230 0.000 0.805 156 E CB -0.385 29.504 29.700 0.316 0.000 0.744 156 E HN 0.626 nan 8.360 nan 0.000 0.451 157 M N -0.183 119.538 119.600 0.202 0.000 2.446 157 M HA -0.110 4.357 4.480 -0.021 0.000 0.263 157 M C 2.066 178.356 176.300 -0.017 0.000 1.066 157 M CA 1.018 56.434 55.300 0.194 0.000 1.087 157 M CB -0.010 32.687 32.600 0.161 0.000 1.406 157 M HN 0.005 nan 8.290 nan 0.000 0.459 158 S N -0.667 114.910 115.700 -0.205 0.000 2.419 158 S HA -0.120 4.338 4.470 -0.021 0.000 0.233 158 S C 1.346 175.629 174.600 -0.529 0.000 1.016 158 S CA 0.885 58.858 58.200 -0.377 0.000 0.974 158 S CB -0.493 62.334 63.200 -0.621 0.000 0.786 158 S HN 0.535 nan 8.310 nan 0.000 0.492 159 H N 0.166 119.066 119.070 -0.283 0.000 2.526 159 H HA 0.086 4.630 4.556 -0.021 0.000 0.274 159 H C 1.702 176.825 175.328 -0.343 0.000 0.999 159 H CA 0.448 56.338 56.048 -0.264 0.000 1.157 159 H CB -0.467 29.235 29.762 -0.100 0.000 1.407 159 H HN 0.717 nan 8.280 nan 0.000 0.568 160 Y N 1.241 121.173 120.300 -0.614 0.000 2.102 160 Y HA -0.238 4.299 4.550 -0.021 0.000 0.280 160 Y C 2.439 178.201 175.900 -0.231 0.000 1.178 160 Y CA 1.173 58.702 58.100 -0.953 0.000 1.146 160 Y CB -0.777 37.208 38.460 -0.792 0.000 0.968 160 Y HN 0.059 nan 8.280 nan 0.000 0.504 161 A N 0.627 122.717 122.820 -1.217 0.000 2.178 161 A HA -0.166 4.141 4.320 -0.021 0.000 0.218 161 A C 1.949 179.388 177.584 -0.241 0.000 1.157 161 A CA 1.508 53.113 52.037 -0.720 0.000 0.689 161 A CB -0.799 17.706 19.000 -0.825 0.000 0.787 161 A HN 0.730 nan 8.150 nan 0.000 0.465 162 E N -1.629 118.493 120.200 -0.129 0.000 2.358 162 E HA -0.024 4.313 4.350 -0.021 0.000 0.195 162 E C -0.381 176.135 176.600 -0.140 0.000 1.010 162 E CA 0.096 56.429 56.400 -0.111 0.000 0.856 162 E CB -0.029 29.602 29.700 -0.115 0.000 0.795 162 E HN 0.763 nan 8.360 nan 0.000 0.504 163 Y N 0.627 120.916 120.300 -0.018 0.000 2.334 163 Y HA 0.034 4.571 4.550 -0.021 0.000 0.325 163 Y C 1.417 177.343 175.900 0.044 0.000 1.308 163 Y CA -0.514 57.635 58.100 0.081 0.000 1.389 163 Y CB 0.584 39.177 38.460 0.221 0.000 1.328 163 Y HN -0.165 nan 8.280 nan 0.000 0.532 164 D N -0.327 120.198 120.400 0.209 0.000 2.162 164 D HA -0.072 4.555 4.640 -0.021 0.000 0.205 164 D C -0.550 175.638 176.300 -0.186 0.000 0.964 164 D CA 1.530 55.514 54.000 -0.027 0.000 0.847 164 D CB 0.096 40.877 40.800 -0.031 0.000 0.988 164 D HN 0.374 nan 8.370 nan 0.000 0.480 165 Y N -0.496 119.938 120.300 0.222 0.000 2.524 165 Y HA 0.487 5.024 4.550 -0.022 0.000 0.344 165 Y C -0.427 175.601 175.900 0.213 0.000 1.012 165 Y CA -1.182 57.028 58.100 0.183 0.000 1.068 165 Y CB 1.976 40.529 38.460 0.155 0.000 1.249 165 Y HN -0.262 nan 8.280 nan 0.000 0.468 166 L N 3.774 125.191 121.223 0.324 0.000 2.376 166 L HA 0.660 4.987 4.340 -0.021 0.000 0.275 166 L C -1.583 175.394 176.870 0.178 0.000 0.987 166 L CA -0.477 54.520 54.840 0.261 0.000 0.828 166 L CB 1.019 43.213 42.059 0.224 0.000 1.249 166 L HN 0.578 nan 8.230 nan 0.000 0.409 167 I N 5.406 126.053 120.570 0.128 0.000 2.404 167 I HA 0.406 4.563 4.170 -0.021 0.000 0.293 167 I C -0.721 175.412 176.117 0.026 0.000 0.992 167 I CA -0.946 60.387 61.300 0.055 0.000 1.149 167 I CB 2.092 40.096 38.000 0.007 0.000 1.315 167 I HN 0.254 nan 8.210 nan 0.000 0.446 168 V N 6.153 126.074 119.914 0.012 0.000 2.318 168 V HA 0.163 4.270 4.120 -0.021 0.000 0.271 168 V C 0.468 176.551 176.094 -0.017 0.000 1.030 168 V CA -0.615 61.684 62.300 -0.002 0.000 0.844 168 V CB 1.048 32.869 31.823 -0.003 0.000 1.015 168 V HN 0.625 nan 8.190 nan 0.000 0.460 169 N N 4.290 122.976 118.700 -0.024 0.000 2.895 169 N HA -0.001 4.726 4.740 -0.021 0.000 0.277 169 N C 0.634 176.145 175.510 0.002 0.000 1.185 169 N CA 0.219 53.255 53.050 -0.024 0.000 1.106 169 N CB 0.479 38.954 38.487 -0.021 0.000 1.422 169 N HN 0.718 nan 8.380 nan 0.000 0.521 170 D N 0.765 121.165 120.400 0.000 0.000 2.165 170 D HA -0.085 4.542 4.640 -0.021 0.000 0.213 170 D C -0.372 175.946 176.300 0.030 0.000 0.983 170 D CA 0.834 54.841 54.000 0.011 0.000 0.881 170 D CB 0.201 41.003 40.800 0.004 0.000 1.028 170 D HN 0.466 nan 8.370 nan 0.000 0.457 171 D N -0.451 119.965 120.400 0.027 0.000 2.233 171 D HA -0.023 4.605 4.640 -0.021 0.000 0.240 171 D C 0.980 177.324 176.300 0.073 0.000 1.074 171 D CA -0.574 53.459 54.000 0.055 0.000 0.838 171 D CB 0.982 41.803 40.800 0.035 0.000 1.124 171 D HN -0.036 nan 8.370 nan 0.000 0.475 172 F N 4.074 124.008 119.950 -0.027 0.000 2.043 172 F HA -0.282 4.232 4.527 -0.022 0.000 0.297 172 F C 1.808 177.587 175.800 -0.035 0.000 1.118 172 F CA 1.833 59.813 58.000 -0.033 0.000 1.202 172 F CB 0.049 39.029 39.000 -0.034 0.000 0.965 172 F HN 0.447 nan 8.300 nan 0.000 0.482 173 D N -0.466 119.994 120.400 0.100 0.000 2.103 173 D HA -0.203 4.424 4.640 -0.021 0.000 0.190 173 D C 2.190 178.420 176.300 -0.118 0.000 0.997 173 D CA 2.487 56.475 54.000 -0.022 0.000 0.833 173 D CB -0.567 40.263 40.800 0.051 0.000 0.961 173 D HN 0.324 nan 8.370 nan 0.000 0.447 174 T N 1.101 115.614 114.554 -0.068 0.000 2.653 174 T HA -0.211 4.126 4.350 -0.021 0.000 0.268 174 T C 1.987 176.614 174.700 -0.122 0.000 1.035 174 T CA 1.906 63.963 62.100 -0.073 0.000 1.154 174 T CB -0.383 68.461 68.868 -0.039 0.000 0.862 174 T HN 0.247 nan 8.240 nan 0.000 0.441 175 A N 1.144 123.861 122.820 -0.171 0.000 1.902 175 A HA -0.019 4.288 4.320 -0.021 0.000 0.217 175 A C 2.247 179.660 177.584 -0.285 0.000 1.181 175 A CA 1.457 53.366 52.037 -0.213 0.000 0.623 175 A CB -0.784 18.070 19.000 -0.244 0.000 0.818 175 A HN 0.437 nan 8.150 nan 0.000 0.443 176 L N -0.322 120.648 121.223 -0.422 0.000 2.201 176 L HA -0.062 4.265 4.340 -0.021 0.000 0.212 176 L C 2.214 178.946 176.870 -0.230 0.000 1.105 176 L CA 2.596 57.199 54.840 -0.394 0.000 0.775 176 L CB -0.766 41.002 42.059 -0.486 0.000 0.913 176 L HN 0.339 nan 8.230 nan 0.000 0.440 177 T N -0.964 113.485 114.554 -0.176 0.000 2.896 177 T HA -0.091 4.246 4.350 -0.021 0.000 0.263 177 T C 1.472 176.108 174.700 -0.106 0.000 1.050 177 T CA 1.152 63.181 62.100 -0.118 0.000 1.140 177 T CB -0.241 68.577 68.868 -0.083 0.000 0.877 177 T HN 0.366 nan 8.240 nan 0.000 0.457 178 D N 1.155 121.492 120.400 -0.106 0.000 2.104 178 D HA -0.068 4.559 4.640 -0.021 0.000 0.194 178 D C 2.091 178.325 176.300 -0.109 0.000 0.994 178 D CA 0.772 54.722 54.000 -0.083 0.000 0.830 178 D CB -0.323 40.438 40.800 -0.064 0.000 0.959 178 D HN 0.140 nan 8.370 nan 0.000 0.452 179 L N 1.657 122.799 121.223 -0.135 0.000 1.970 179 L HA -0.187 4.141 4.340 -0.021 0.000 0.212 179 L C 2.138 178.914 176.870 -0.156 0.000 1.071 179 L CA 1.864 56.616 54.840 -0.146 0.000 0.751 179 L CB -0.531 41.431 42.059 -0.162 0.000 0.889 179 L HN -0.118 nan 8.230 nan 0.000 0.432 180 K N -1.443 118.866 120.400 -0.152 0.000 2.127 180 K HA -0.207 4.100 4.320 -0.021 0.000 0.208 180 K C 1.888 178.424 176.600 -0.108 0.000 1.047 180 K CA 2.018 58.225 56.287 -0.133 0.000 0.927 180 K CB -0.475 31.954 32.500 -0.118 0.000 0.716 180 K HN 0.442 nan 8.250 nan 0.000 0.450 181 T N 1.604 116.099 114.554 -0.098 0.000 2.708 181 T HA -0.102 4.235 4.350 -0.021 0.000 0.266 181 T C 1.900 176.543 174.700 -0.096 0.000 1.037 181 T CA 1.190 63.246 62.100 -0.074 0.000 1.146 181 T CB -0.203 68.633 68.868 -0.053 0.000 0.865 181 T HN 0.146 nan 8.240 nan 0.000 0.435 182 I N 0.954 121.423 120.570 -0.169 0.000 2.151 182 I HA -0.201 3.956 4.170 -0.021 0.000 0.243 182 I C 2.246 178.242 176.117 -0.202 0.000 1.080 182 I CA 1.049 62.173 61.300 -0.293 0.000 1.339 182 I CB -0.474 37.192 38.000 -0.557 0.000 1.039 182 I HN 0.196 nan 8.210 nan 0.000 0.409 183 I N 0.619 121.065 120.570 -0.207 0.000 2.099 183 I HA -0.324 3.833 4.170 -0.021 0.000 0.239 183 I C 2.680 178.786 176.117 -0.019 0.000 1.066 183 I CA 1.664 62.881 61.300 -0.139 0.000 1.324 183 I CB -1.439 36.488 38.000 -0.122 0.000 1.037 183 I HN 0.308 nan 8.210 nan 0.000 0.401 184 R N 0.843 121.326 120.500 -0.029 0.000 2.103 184 R HA -0.209 4.118 4.340 -0.021 0.000 0.242 184 R C 2.334 178.649 176.300 0.025 0.000 1.142 184 R CA 1.999 58.100 56.100 0.002 0.000 0.960 184 R CB -0.210 30.084 30.300 -0.010 0.000 0.858 184 R HN 0.381 nan 8.270 nan 0.000 0.439 185 A N 1.099 123.930 122.820 0.019 0.000 1.877 185 A HA -0.173 4.134 4.320 -0.021 0.000 0.216 185 A C 1.966 179.594 177.584 0.073 0.000 1.186 185 A CA 1.562 53.626 52.037 0.046 0.000 0.620 185 A CB -0.484 18.546 19.000 0.050 0.000 0.822 185 A HN 0.387 nan 8.150 nan 0.000 0.443 186 E N -0.095 120.159 120.200 0.090 0.000 2.085 186 E HA -0.188 4.149 4.350 -0.021 0.000 0.194 186 E C 2.073 178.730 176.600 0.095 0.000 0.994 186 E CA 1.061 57.535 56.400 0.122 0.000 0.801 186 E CB -0.332 29.486 29.700 0.197 0.000 0.743 186 E HN 0.588 nan 8.360 nan 0.000 0.453 187 R N 0.162 120.714 120.500 0.088 0.000 2.285 187 R HA 0.014 4.341 4.340 -0.021 0.000 0.213 187 R C 1.973 178.315 176.300 0.070 0.000 1.068 187 R CA 0.320 56.465 56.100 0.074 0.000 1.004 187 R CB -0.051 30.290 30.300 0.068 0.000 0.873 187 R HN 0.135 nan 8.270 nan 0.000 0.467 188 L N 0.305 121.570 121.223 0.069 0.000 2.607 188 L HA 0.102 4.429 4.340 -0.021 0.000 0.228 188 L C 0.547 177.456 176.870 0.064 0.000 1.123 188 L CA -0.206 54.676 54.840 0.069 0.000 0.890 188 L CB 0.051 42.145 42.059 0.059 0.000 1.103 188 L HN -0.020 nan 8.230 nan 0.000 0.468 189 R N 0.098 120.635 120.500 0.062 0.000 2.734 189 R HA -0.061 4.266 4.340 -0.021 0.000 0.266 189 R C 1.117 177.446 176.300 0.048 0.000 1.044 189 R CA -0.007 56.124 56.100 0.053 0.000 1.128 189 R CB 0.463 30.792 30.300 0.048 0.000 1.010 189 R HN 0.002 nan 8.270 nan 0.000 0.461 190 M N 2.235 121.859 119.600 0.039 0.000 2.080 190 M HA -0.237 4.230 4.480 -0.021 0.000 0.260 190 M C 2.007 178.327 176.300 0.034 0.000 1.068 190 M CA 2.294 57.616 55.300 0.037 0.000 1.109 190 M CB -0.497 32.119 32.600 0.028 0.000 1.342 190 M HN 0.745 nan 8.290 nan 0.000 0.405 191 S N 0.165 115.877 115.700 0.021 0.000 2.365 191 S HA -0.213 4.244 4.470 -0.021 0.000 0.225 191 S C 2.106 176.714 174.600 0.014 0.000 1.039 191 S CA 1.287 59.493 58.200 0.010 0.000 1.033 191 S CB -0.814 62.380 63.200 -0.010 0.000 0.887 191 S HN 0.519 nan 8.310 nan 0.000 0.447 192 R N 0.983 121.495 120.500 0.020 0.000 2.070 192 R HA 0.038 4.365 4.340 -0.021 0.000 0.233 192 R C 2.696 179.021 176.300 0.040 0.000 1.137 192 R CA 1.418 57.532 56.100 0.024 0.000 0.945 192 R CB -0.888 29.431 30.300 0.033 0.000 0.845 192 R HN 0.506 nan 8.270 nan 0.000 0.430 193 Q N 0.879 120.724 119.800 0.076 0.000 2.124 193 Q HA -0.136 4.191 4.340 -0.021 0.000 0.202 193 Q C 1.993 178.085 176.000 0.152 0.000 0.977 193 Q CA 1.152 57.047 55.803 0.154 0.000 0.850 193 Q CB -0.253 28.583 28.738 0.164 0.000 0.901 193 Q HN 0.319 nan 8.270 nan 0.000 0.429 194 K N 0.455 120.907 120.400 0.086 0.000 2.103 194 K HA -0.240 4.067 4.320 -0.021 0.000 0.207 194 K C 2.039 178.671 176.600 0.053 0.000 1.048 194 K CA 1.503 57.831 56.287 0.068 0.000 0.930 194 K CB 0.183 32.706 32.500 0.040 0.000 0.716 194 K HN 0.017 nan 8.250 nan 0.000 0.444 195 Q N 0.950 120.767 119.800 0.029 0.000 1.969 195 Q HA -0.117 4.210 4.340 -0.021 0.000 0.198 195 Q C 2.071 178.056 176.000 -0.025 0.000 0.978 195 Q CA 1.671 57.476 55.803 0.003 0.000 0.830 195 Q CB -0.234 28.500 28.738 -0.006 0.000 0.896 195 Q HN 0.199 nan 8.270 nan 0.000 0.431 196 R N -1.082 119.377 120.500 -0.069 0.000 2.119 196 R HA -0.180 4.147 4.340 -0.021 0.000 0.246 196 R C 0.663 176.787 176.300 -0.292 0.000 1.146 196 R CA 1.908 57.882 56.100 -0.210 0.000 0.962 196 R CB -0.234 29.870 30.300 -0.327 0.000 0.863 196 R HN 0.470 nan 8.270 nan 0.000 0.442 197 H N -0.336 118.740 119.070 0.011 0.000 2.577 197 H HA 0.063 4.606 4.556 -0.021 0.000 0.306 197 H C 0.655 175.987 175.328 0.007 0.000 1.109 197 H CA -0.208 55.846 56.048 0.009 0.000 1.063 197 H CB 0.358 30.127 29.762 0.010 0.000 1.535 197 H HN 0.272 nan 8.280 nan 0.000 0.532 198 D N 1.379 121.821 120.400 0.070 0.000 2.087 198 D HA -0.218 4.409 4.640 -0.021 0.000 0.192 198 D C 2.277 178.606 176.300 0.048 0.000 0.993 198 D CA 1.436 55.465 54.000 0.049 0.000 0.828 198 D CB 0.238 41.051 40.800 0.021 0.000 0.968 198 D HN 0.452 nan 8.370 nan 0.000 0.448 199 A N 1.013 123.857 122.820 0.041 0.000 1.873 199 A HA -0.197 4.110 4.320 -0.021 0.000 0.218 199 A C 2.356 179.968 177.584 0.045 0.000 1.193 199 A CA 2.002 54.060 52.037 0.035 0.000 0.629 199 A CB -1.077 17.939 19.000 0.027 0.000 0.826 199 A HN 0.419 nan 8.150 nan 0.000 0.447 200 L N 0.166 121.432 121.223 0.072 0.000 1.989 200 L HA -0.169 4.158 4.340 -0.021 0.000 0.211 200 L C 2.269 179.163 176.870 0.039 0.000 1.071 200 L CA 2.084 56.961 54.840 0.063 0.000 0.749 200 L CB -0.631 41.484 42.059 0.093 0.000 0.890 200 L HN 0.461 nan 8.230 nan 0.000 0.431 201 I N -0.776 119.823 120.570 0.049 0.000 2.208 201 I HA -0.340 3.817 4.170 -0.021 0.000 0.245 201 I C 2.423 178.553 176.117 0.021 0.000 1.097 201 I CA 1.398 62.715 61.300 0.029 0.000 1.363 201 I CB -0.588 37.434 38.000 0.037 0.000 1.051 201 I HN 0.314 nan 8.210 nan 0.000 0.413 202 S N 0.698 116.413 115.700 0.025 0.000 2.365 202 S HA -0.221 4.236 4.470 -0.021 0.000 0.221 202 S C 2.054 176.663 174.600 0.014 0.000 1.037 202 S CA 1.322 59.532 58.200 0.018 0.000 1.060 202 S CB -0.276 62.935 63.200 0.017 0.000 0.974 202 S HN 0.291 nan 8.310 nan 0.000 0.427 203 K N 1.146 121.555 120.400 0.015 0.000 2.044 203 K HA -0.044 4.264 4.320 -0.021 0.000 0.210 203 K C 2.062 178.666 176.600 0.008 0.000 1.049 203 K CA 1.207 57.501 56.287 0.011 0.000 0.927 203 K CB -0.907 31.600 32.500 0.013 0.000 0.713 203 K HN 0.368 nan 8.250 nan 0.000 0.443 204 L N 0.448 121.675 121.223 0.007 0.000 2.083 204 L HA -0.175 4.152 4.340 -0.021 0.000 0.209 204 L C 2.283 179.155 176.870 0.003 0.000 1.083 204 L CA 0.996 55.837 54.840 0.003 0.000 0.752 204 L CB -0.329 41.729 42.059 -0.002 0.000 0.899 204 L HN 0.140 nan 8.230 nan 0.000 0.433 205 L N -0.670 120.556 121.223 0.005 0.000 2.492 205 L HA 0.134 4.461 4.340 -0.021 0.000 0.223 205 L C 1.243 178.115 176.870 0.004 0.000 1.132 205 L CA 0.154 54.997 54.840 0.004 0.000 0.850 205 L CB -0.519 41.543 42.059 0.006 0.000 0.966 205 L HN 0.353 nan 8.230 nan 0.000 0.454 206 A N 0.000 122.823 122.820 0.005 0.000 2.254 206 A HA 0.000 4.307 4.320 -0.021 0.000 0.244 206 A CA 0.000 52.040 52.037 0.004 0.000 0.836 206 A CB 0.000 19.002 19.000 0.003 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486